Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 20:55:15 UTC |
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Update Date | 2022-03-07 02:54:40 UTC |
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HMDB ID | HMDB0035878 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid |
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Description | 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid. |
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Structure | CC(C)C1=CC2(O)CCC3C(C)(CCCC3(C)C(O)=O)C2CC1=O InChI=1S/C20H30O4/c1-12(2)13-11-20(24)9-6-15-18(3,16(20)10-14(13)21)7-5-8-19(15,4)17(22)23/h11-12,15-16,24H,5-10H2,1-4H3,(H,22,23) |
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Synonyms | Value | Source |
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8a-8-Hydroxy-12-oxo-13-abieten-18-Oate | Generator | 8a-8-Hydroxy-12-oxo-13-abieten-18-Oic acid | Generator | 8alpha-8-Hydroxy-12-oxo-13-abieten-18-Oate | Generator | 8Α-8-hydroxy-12-oxo-13-abieten-18-Oate | Generator | 8Α-8-hydroxy-12-oxo-13-abieten-18-Oic acid | Generator | 8a-Hydroxy-1,4a-dimethyl-6-oxo-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate | HMDB |
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Chemical Formula | C20H30O4 |
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Average Molecular Weight | 334.4498 |
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Monoisotopic Molecular Weight | 334.214409448 |
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IUPAC Name | 8a-hydroxy-1,4a-dimethyl-6-oxo-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid |
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Traditional Name | 8a-hydroxy-7-isopropyl-1,4a-dimethyl-6-oxo-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid |
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CAS Registry Number | 130252-62-9 |
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SMILES | CC(C)C1=CC2(O)CCC3C(C)(CCCC3(C)C(O)=O)C2CC1=O |
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InChI Identifier | InChI=1S/C20H30O4/c1-12(2)13-11-20(24)9-6-15-18(3,16(20)10-14(13)21)7-5-8-19(15,4)17(22)23/h11-12,15-16,24H,5-10H2,1-4H3,(H,22,23) |
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InChI Key | BDGVLOCEQIJJDJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Abietane diterpenoid
- Diterpenoid
- Hydrophenanthrene
- Phenanthrene
- Cyclohexenone
- Cyclic alcohol
- Tertiary alcohol
- Cyclic ketone
- Ketone
- Carboxylic acid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 97.1 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,1TMS,isomer #1 | CC(C)C1=CC2(O[Si](C)(C)C)CCC3C(C)(C(=O)O)CCCC3(C)C2CC1=O | 2750.4 | Semi standard non polar | 33892256 | 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,1TMS,isomer #2 | CC(C)C1=CC2(O)CCC3C(C)(C(=O)O[Si](C)(C)C)CCCC3(C)C2CC1=O | 2704.9 | Semi standard non polar | 33892256 | 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,1TMS,isomer #3 | CC(C)C1=CC2(O)CCC3C(C)(C(=O)O)CCCC3(C)C2C=C1O[Si](C)(C)C | 2809.2 | Semi standard non polar | 33892256 | 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,2TMS,isomer #1 | CC(C)C1=CC2(O[Si](C)(C)C)CCC3C(C)(C(=O)O[Si](C)(C)C)CCCC3(C)C2CC1=O | 2668.8 | Semi standard non polar | 33892256 | 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,2TMS,isomer #2 | CC(C)C1=CC2(O[Si](C)(C)C)CCC3C(C)(C(=O)O)CCCC3(C)C2C=C1O[Si](C)(C)C | 2747.0 | Semi standard non polar | 33892256 | 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,2TMS,isomer #3 | CC(C)C1=CC2(O)CCC3C(C)(C(=O)O[Si](C)(C)C)CCCC3(C)C2C=C1O[Si](C)(C)C | 2676.8 | Semi standard non polar | 33892256 | 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,3TMS,isomer #1 | CC(C)C1=CC2(O[Si](C)(C)C)CCC3C(C)(C(=O)O[Si](C)(C)C)CCCC3(C)C2C=C1O[Si](C)(C)C | 2663.7 | Semi standard non polar | 33892256 | 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,3TMS,isomer #1 | CC(C)C1=CC2(O[Si](C)(C)C)CCC3C(C)(C(=O)O[Si](C)(C)C)CCCC3(C)C2C=C1O[Si](C)(C)C | 2693.4 | Standard non polar | 33892256 | 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,1TBDMS,isomer #1 | CC(C)C1=CC2(O[Si](C)(C)C(C)(C)C)CCC3C(C)(C(=O)O)CCCC3(C)C2CC1=O | 2999.2 | Semi standard non polar | 33892256 | 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,1TBDMS,isomer #2 | CC(C)C1=CC2(O)CCC3C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC3(C)C2CC1=O | 2976.4 | Semi standard non polar | 33892256 | 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,1TBDMS,isomer #3 | CC(C)C1=CC2(O)CCC3C(C)(C(=O)O)CCCC3(C)C2C=C1O[Si](C)(C)C(C)(C)C | 3030.0 | Semi standard non polar | 33892256 | 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,2TBDMS,isomer #1 | CC(C)C1=CC2(O[Si](C)(C)C(C)(C)C)CCC3C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC3(C)C2CC1=O | 3154.7 | Semi standard non polar | 33892256 | 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,2TBDMS,isomer #2 | CC(C)C1=CC2(O[Si](C)(C)C(C)(C)C)CCC3C(C)(C(=O)O)CCCC3(C)C2C=C1O[Si](C)(C)C(C)(C)C | 3202.7 | Semi standard non polar | 33892256 | 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,2TBDMS,isomer #3 | CC(C)C1=CC2(O)CCC3C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC3(C)C2C=C1O[Si](C)(C)C(C)(C)C | 3132.2 | Semi standard non polar | 33892256 | 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,3TBDMS,isomer #1 | CC(C)C1=CC2(O[Si](C)(C)C(C)(C)C)CCC3C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC3(C)C2C=C1O[Si](C)(C)C(C)(C)C | 3347.4 | Semi standard non polar | 33892256 | 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid,3TBDMS,isomer #1 | CC(C)C1=CC2(O[Si](C)(C)C(C)(C)C)CCC3C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC3(C)C2C=C1O[Si](C)(C)C(C)(C)C | 3269.3 | Standard non polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0gb9-0963000000-fa6d0bd582e8f36c6222 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid GC-MS (2 TMS) - 70eV, Positive | splash10-03mi-4094700000-67b69b38a96be050d51b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 10V, Positive-QTOF | splash10-014r-0059000000-868b596fec99356e2ba4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 20V, Positive-QTOF | splash10-01bj-2193000000-615fb0b0f259b3e54ede | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 40V, Positive-QTOF | splash10-0aor-9280000000-ce22b93562d1cd8adcd9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 10V, Negative-QTOF | splash10-001i-0039000000-a45cd767294007caa626 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 20V, Negative-QTOF | splash10-0080-0096000000-bb655a3776b7f305fdfc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 40V, Negative-QTOF | splash10-01bi-3293000000-1c102739ecfa129849a0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 10V, Negative-QTOF | splash10-001i-0009000000-fd5cd126f4d2eefd9030 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 20V, Negative-QTOF | splash10-001i-0009000000-2d27209bfb06e126275f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 40V, Negative-QTOF | splash10-006x-2091000000-858ae0c4206cb5b74f3a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 10V, Positive-QTOF | splash10-000i-0096000000-6fe3875bcda86705d43d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 20V, Positive-QTOF | splash10-00kk-1092000000-913655a22e25a9a65293 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 40V, Positive-QTOF | splash10-0pw9-9530000000-46bf7990f8e93fda0a29 | 2021-09-22 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Abnormal Concentrations |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB014659 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 214578 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 245310 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1852251 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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